#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1s5e s PRO 2 N 0.00 2.78 0.00 -2.82 0.04 -1.26 -4.95 135.00 128.79 1s5e s PRO 2 Ca 0.00 1.90 0.17 0.00 0.04 0.00 0.00 61.00 63.11 1s5e s PRO 2 Cb 0.00 -1.90 -0.13 0.00 0.04 0.00 0.00 34.50 32.51 1s5e s PRO 2 CO 0.00 -1.38 0.76 1.04 0.04 0.00 0.00 177.00 177.47 1s5e n GLN 3 N -1.77 1.51 -3.93 4.56 6.02 -1.26 -4.97 117.38 117.54 1s5e n GLN 3 Ca 0.14 -0.23 -0.09 0.00 -0.01 0.00 0.00 57.00 56.82 1s5e n GLN 3 Cb 0.49 -1.30 -0.03 0.00 1.02 0.00 0.00 30.24 30.43 1s5e n GLN 3 CO 0.00 0.00 0.00 0.54 -1.01 0.00 0.00 177.06 176.59 1s5e s ASN 4 N -2.43 -0.05 0.30 1.08 2.20 -1.26 -5.07 114.94 109.71 1s5e s ASN 4 Ca 0.09 -0.90 0.05 0.00 -0.94 0.00 0.00 52.86 51.16 1s5e s ASN 4 Cb 0.13 0.68 0.48 0.00 -2.00 0.00 0.00 41.25 40.54 1s5e s ASN 4 CO 0.62 -1.31 1.73 -0.29 -2.94 0.00 0.00 177.10 174.92 1s5e h ILE 5 N 2.11 1.27 -0.56 0.54 2.10 -1.96 -1.98 117.51 119.03 1s5e h ILE 5 Ca -0.25 -1.32 -0.06 0.00 1.08 0.00 0.00 64.86 64.31 1s5e h ILE 5 Cb 1.25 1.49 -0.02 0.00 -1.09 0.00 0.00 36.82 38.45 1s5e h ILE 5 CO 0.32 0.41 0.11 0.74 -1.08 0.00 0.00 178.15 178.64 1s5e h THR 6 N 0.30 1.25 -0.28 2.19 2.02 -1.99 -0.58 112.91 115.82 1s5e h THR 6 Ca 0.04 -0.94 -0.17 0.00 0.77 0.00 0.00 66.41 66.11 1s5e h THR 6 Cb 0.70 0.78 -0.00 0.00 -1.74 0.00 0.00 68.15 67.89 1s5e h THR 6 CO 0.05 0.34 -0.50 0.44 0.37 0.00 0.00 175.52 176.23 1s5e h ASP 7 N 0.81 0.87 -0.35 4.18 3.32 -1.94 -2.38 116.42 120.93 1s5e h ASP 7 Ca 0.17 -0.44 -0.02 0.00 0.02 0.00 0.00 57.03 56.76 1s5e h ASP 7 Cb 0.39 -0.25 -0.02 0.00 0.22 0.00 0.00 39.33 39.68 1s5e h ASP 7 CO 0.01 1.21 0.16 0.25 -1.72 0.00 0.00 179.24 179.15 1s5e h LEU 8 N 0.62 0.46 -0.89 1.55 6.46 -1.21 -2.86 115.31 119.43 1s5e h LEU 8 Ca 0.03 -0.14 0.11 0.00 -0.12 0.00 0.00 57.88 57.75 1s5e h LEU 8 Cb 1.08 -0.12 -0.08 0.00 -0.73 0.00 0.00 40.66 40.81 1s5e h LEU 8 CO 0.11 0.48 0.53 0.00 -0.62 0.00 0.00 178.44 178.93 1s5e h ALA 10 N 1.50 1.00 0.00 0.00 0.00 -1.19 -2.30 119.26 118.27 1s5e h ALA 10 Ca 0.44 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.35 1s5e h ALA 10 Cb 0.44 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.23 1s5e h ALA 10 CO -0.26 0.00 0.00 0.39 0.00 0.00 0.00 179.25 179.38 1s5e n GLU 11 N -2.39 0.32 -4.87 0.00 -0.58 -0.62 -4.82 120.64 107.68 1s5e n GLU 11 Ca -0.00 0.02 -0.31 0.00 -0.42 0.00 0.00 57.16 56.46 1s5e n GLU 11 Cb 0.13 -1.50 -0.14 0.00 -0.57 0.00 0.00 31.44 29.36 1s5e n GLU 11 CO 0.00 0.00 0.00 0.71 -0.48 0.00 0.00 177.13 177.36 1s5e s TYR 12 N -2.65 2.41 0.00 -0.32 1.51 -0.87 -5.06 117.35 112.37 1s5e s TYR 12 Ca 0.24 -0.36 -0.20 0.00 -1.01 0.00 0.00 57.07 55.75 1s5e s TYR 12 Cb 0.19 -1.44 -0.25 0.00 -0.11 0.00 0.00 41.96 40.35 1s5e s TYR 12 CO 0.44 0.15 1.07 1.25 -1.11 0.00 0.00 175.55 177.35 1s5e h HIS 13 N 4.82 0.62 -0.75 2.71 -0.00 -1.87 -3.35 115.15 117.32 1s5e h HIS 13 Ca -0.46 -0.35 -0.42 0.00 -0.00 0.00 0.00 60.37 59.14 1s5e h HIS 13 Cb 1.14 -0.06 -0.23 0.00 -0.00 0.00 0.00 27.41 28.26 1s5e h HIS 13 CO 0.49 1.18 0.53 0.27 -0.00 0.00 0.00 177.93 180.40 1s5e n ASN 14 N -4.19 4.31 -4.47 3.26 2.04 -1.26 -4.93 115.26 110.02 1s5e n ASN 14 Ca -0.11 -3.26 -0.24 0.00 -0.44 0.00 0.00 54.58 50.53 1s5e n ASN 14 Cb 0.71 -0.81 -0.10 0.00 -2.53 0.00 0.00 39.78 37.04 1s5e n ASN 14 CO 0.00 0.00 0.00 0.42 -0.44 0.00 0.00 177.26 177.24 1s5e s THR 15 N -2.72 2.51 0.07 5.53 -4.23 -1.26 -2.28 115.64 113.26 1s5e s THR 15 Ca 0.44 -2.34 -0.07 0.00 -1.18 0.00 0.00 61.69 58.54 1s5e s THR 15 Cb 0.37 -2.30 -0.01 0.00 1.34 0.00 0.00 72.50 71.89 1s5e s THR 15 CO 0.06 -0.37 0.13 0.00 -0.54 0.00 0.00 174.62 173.91 1s5e s GLN 16 N -3.42 0.76 0.05 3.99 -2.07 -0.35 -4.94 119.66 113.68 1s5e s GLN 16 Ca 0.29 -0.99 -0.16 0.00 -1.82 0.00 0.00 55.36 52.67 1s5e s GLN 16 Cb -0.05 0.30 -0.06 0.00 -1.09 0.00 0.00 33.01 32.11 1s5e s GLN 16 CO 0.15 -0.22 0.48 0.42 -1.32 0.00 0.00 175.29 174.80 1s5e s ILE 17 N -3.74 4.91 -0.08 3.63 -1.09 -1.26 -1.41 121.20 122.16 1s5e s ILE 17 Ca 0.04 0.96 0.04 0.00 -2.23 0.00 0.00 60.65 59.46 1s5e s ILE 17 Cb 0.05 -3.78 -0.01 0.00 -1.58 0.00 0.00 42.46 37.14 1s5e s ILE 17 CO -0.10 0.52 -0.20 -1.00 -1.23 0.00 0.00 174.94 172.93 1s5e s HIS 18 N -1.15 2.59 -0.31 3.97 3.76 0.23 -4.99 115.29 119.40 1s5e s HIS 18 Ca 0.28 -0.60 -0.08 0.00 -0.15 0.00 0.00 55.06 54.51 1s5e s HIS 18 Cb -0.17 -1.67 0.01 0.00 1.11 0.00 0.00 32.58 31.86 1s5e s HIS 18 CO 0.16 -0.14 0.11 0.99 -0.85 0.00 0.00 174.74 175.01 1s5e s THR 19 N -0.14 4.13 -0.22 1.30 2.01 -1.26 -0.91 115.64 120.55 1s5e s THR 19 Ca -0.03 -0.67 -0.11 0.00 0.31 0.00 0.00 61.69 61.19 1s5e s THR 19 Cb -0.14 -3.15 -0.10 0.00 0.01 0.00 0.00 72.50 69.12 1s5e s THR 19 CO 0.04 0.04 -0.28 0.18 -0.69 0.00 0.00 174.62 173.90 1s5e n LEU 20 N 4.90 1.63 -4.06 4.42 4.77 -0.12 -5.02 117.00 123.52 1s5e n LEU 20 Ca -0.14 0.26 -0.29 0.00 -0.03 0.00 0.00 56.01 55.81 1s5e n LEU 20 Cb 0.48 -0.66 -0.04 0.00 -2.33 0.00 0.00 43.42 40.87 1s5e n LEU 20 CO 0.32 0.48 -0.30 0.59 -1.33 0.00 0.00 177.39 177.15 1s5e n ASN 21 N -3.96 -0.43 -3.58 -1.43 5.03 0.80 -4.96 115.26 106.73 1s5e n ASN 21 Ca -0.44 -1.12 -0.13 0.00 0.87 0.00 0.00 54.58 53.76 1s5e n ASN 21 Cb 0.82 -2.50 -0.05 0.00 -1.02 0.00 0.00 39.78 37.02 1s5e n ASN 21 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 1s5e s ASP 22 N -4.27 -0.41 0.73 6.41 2.15 -0.44 -4.87 116.67 115.97 1s5e s ASP 22 Ca 0.06 0.09 -0.11 0.00 0.43 0.00 0.00 52.55 53.02 1s5e s ASP 22 Cb -0.03 0.49 0.03 0.00 -0.30 0.00 0.00 42.92 43.11 1s5e s ASP 22 CO 0.93 -0.74 1.07 -1.59 -0.17 0.00 0.00 175.17 174.67 1s5e s LYS 23 N -2.68 2.62 0.09 4.34 -2.85 -1.26 -0.59 119.74 119.40 1s5e s LYS 23 Ca -0.04 0.87 -0.30 0.00 -1.00 0.00 0.00 55.97 55.50 1s5e s LYS 23 Cb -0.00 -1.96 -0.06 0.00 -2.06 0.00 0.00 37.83 33.75 1s5e s LYS 23 CO -0.04 -1.30 1.10 0.42 0.10 0.00 0.00 175.35 175.63 1s5e s ILE 24 N -3.07 4.20 -0.01 3.79 1.01 -1.26 -4.70 121.20 121.17 1s5e s ILE 24 Ca 0.59 1.70 -0.14 0.00 0.00 0.00 0.00 60.65 62.80 1s5e s ILE 24 Cb -0.14 -4.09 -0.34 0.00 0.01 0.00 0.00 42.46 37.90 1s5e s ILE 24 CO 0.55 0.20 0.86 0.15 0.00 0.00 0.00 174.94 176.69 1s5e h PHE 25 N 6.12 0.86 -3.70 3.97 3.57 -1.08 -3.48 116.94 123.20 1s5e h PHE 25 Ca -0.42 -0.63 -0.17 0.00 3.53 0.00 0.00 57.97 60.28 1s5e h PHE 25 Cb 1.21 -0.03 -0.22 0.00 2.79 0.00 0.00 35.95 39.70 1s5e h PHE 25 CO 0.65 1.60 -0.61 -1.54 -2.23 0.00 0.00 178.31 176.19 1s5e s SER 26 N -7.44 0.08 -0.08 0.41 1.04 -0.98 -4.97 113.70 101.75 1s5e s SER 26 Ca -0.12 -0.23 0.02 0.00 0.48 0.00 0.00 55.95 56.10 1s5e s SER 26 Cb 0.04 0.15 0.01 0.00 0.10 0.00 0.00 66.02 66.33 1s5e s SER 26 CO 0.90 -0.26 -0.12 -0.47 0.98 0.00 0.00 173.24 174.27 1s5e s TYR 27 N -1.05 1.57 -0.02 5.02 5.04 -1.26 -1.93 117.35 124.71 1s5e s TYR 27 Ca -0.12 -0.64 0.04 0.00 -2.44 0.00 0.00 57.07 53.91 1s5e s TYR 27 Cb -0.07 -1.17 -0.01 0.00 0.35 0.00 0.00 41.96 41.07 1s5e s TYR 27 CO 0.00 -0.35 -0.14 0.99 -1.34 0.00 0.00 175.55 174.71 1s5e s THR 28 N 0.88 1.14 0.01 4.34 2.01 -0.08 -5.01 115.64 118.93 1s5e s THR 28 Ca -0.10 -0.58 0.00 0.00 0.31 0.00 0.00 61.69 61.32 1s5e s THR 28 Cb -0.15 -0.97 -0.01 0.00 0.01 0.00 0.00 72.50 71.38 1s5e s THR 28 CO 0.01 0.33 -0.01 -0.70 -0.69 0.00 0.00 174.62 173.56 1s5e s GLU 29 N -0.10 0.13 -0.01 4.92 2.12 -1.26 -0.76 118.70 123.74 1s5e s GLU 29 Ca 0.01 -0.18 0.03 0.00 0.36 0.00 0.00 54.97 55.19 1s5e s GLU 29 Cb -0.08 -0.03 -0.01 0.00 0.26 0.00 0.00 34.13 34.28 1s5e s GLU 29 CO 0.00 0.00 -0.10 0.45 -0.54 0.00 0.00 175.26 175.08 1s5e s SER 30 N -0.39 1.20 0.00 -1.70 0.15 -0.57 -5.01 113.70 107.38 1s5e s SER 30 Ca -0.04 -0.19 0.14 0.00 0.70 0.00 0.00 55.95 56.57 1s5e s SER 30 Cb -0.03 -0.16 0.20 0.00 -1.71 0.00 0.00 66.02 64.33 1s5e s SER 30 CO -0.00 0.12 1.07 0.00 1.20 0.00 0.00 173.24 175.63 1s5e n LEU 31 N 2.88 2.51 -4.77 3.45 -0.00 -1.26 -2.83 117.00 116.98 1s5e n LEU 31 Ca -0.14 -1.33 -0.41 0.00 -0.00 0.00 0.00 56.01 54.13 1s5e n LEU 31 Cb 0.56 -0.10 -0.02 0.00 -0.00 0.00 0.00 43.42 43.87 1s5e n LEU 31 CO 0.25 0.53 1.01 0.00 -0.00 0.00 0.00 177.39 179.18 1s5e s ALA 32 N -1.12 3.52 0.12 1.47 0.00 -1.26 -4.81 121.76 119.68 1s5e s ALA 32 Ca 0.21 1.30 -0.34 0.00 0.00 0.00 0.00 51.96 53.13 1s5e s ALA 32 Cb 0.13 -3.50 -0.13 0.00 0.00 0.00 0.00 23.12 19.61 1s5e s ALA 32 CO 0.18 -0.70 1.64 0.41 0.00 0.00 0.00 175.76 177.30 1s5e n GLY 33 N 1.01 1.22 3.29 0.00 0.00 -1.26 -0.65 105.19 108.80 1s5e n GLY 33 Ca 0.01 0.69 0.00 0.00 0.00 0.00 0.00 46.02 46.72 1s5e n GLY 33 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1s5e n LYS 34 N 4.07 0.00 -2.54 1.61 4.76 -1.26 -4.84 118.16 119.96 1s5e n LYS 34 Ca 0.18 0.00 -0.15 0.00 -2.87 0.00 0.00 58.31 55.46 1s5e n LYS 34 Cb 0.29 -2.56 0.02 0.00 -1.84 0.00 0.00 35.03 30.95 1s5e n LYS 34 CO 0.00 0.00 0.00 0.54 -1.37 0.00 0.00 177.40 176.57 1s5e n ARG 35 N -2.00 2.32 -2.71 1.97 5.12 0.18 -4.96 116.66 116.58 1s5e n ARG 35 Ca 0.00 -3.83 -0.42 0.00 -1.93 0.00 0.00 57.85 51.67 1s5e n ARG 35 Cb 0.00 -1.77 -0.03 0.00 -1.16 0.00 0.00 32.46 29.50 1s5e n ARG 35 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 1s5e s GLU 36 N -3.43 3.64 0.25 5.56 8.01 -1.18 -4.30 118.70 127.25 1s5e s GLU 36 Ca 0.37 -1.48 -0.15 0.00 0.01 0.00 0.00 54.97 53.73 1s5e s GLU 36 Cb 0.41 -5.20 0.00 0.00 -4.31 0.00 0.00 34.13 25.04 1s5e s GLU 36 CO -0.05 -2.03 0.53 0.00 0.01 0.00 0.00 175.26 173.72 1s5e s MET 37 N 3.94 1.58 0.08 1.61 0.23 -1.13 -4.09 119.30 121.53 1s5e s MET 37 Ca 0.41 -1.18 0.07 0.00 -1.03 0.00 0.00 55.69 53.96 1s5e s MET 37 Cb -0.02 0.50 -0.03 0.00 -1.53 0.00 0.00 34.83 33.75 1s5e s MET 37 CO -0.08 -0.67 -0.19 0.00 -2.03 0.00 0.00 175.02 172.04 1s5e s ALA 38 N -3.99 1.64 -0.03 3.16 0.00 -1.15 -1.50 121.76 119.88 1s5e s ALA 38 Ca 0.20 -1.14 0.02 0.00 0.00 0.00 0.00 51.96 51.03 1s5e s ALA 38 Cb -0.02 -0.23 0.01 0.00 0.00 0.00 0.00 23.12 22.88 1s5e s ALA 38 CO 0.08 0.32 -0.08 0.42 0.00 0.00 0.00 175.76 176.50 1s5e s ILE 39 N -1.11 0.73 0.15 0.00 1.01 0.06 -1.20 121.20 120.83 1s5e s ILE 39 Ca 0.05 -0.31 0.11 0.00 0.00 0.00 0.00 60.65 60.50 1s5e s ILE 39 Cb -0.10 -0.67 -0.04 0.00 0.01 0.00 0.00 42.46 41.67 1s5e s ILE 39 CO 0.03 0.24 -0.25 0.27 0.00 0.00 0.00 174.94 175.23 1s5e s ILE 40 N 0.36 2.23 0.14 2.92 -4.36 0.20 -0.90 121.20 121.79 1s5e s ILE 40 Ca -0.05 -1.83 0.04 0.00 -0.26 0.00 0.00 60.65 58.55 1s5e s ILE 40 Cb -0.10 -2.00 -0.04 0.00 1.25 0.00 0.00 42.46 41.57 1s5e s ILE 40 CO 0.01 0.01 -0.08 0.42 0.24 0.00 0.00 174.94 175.53 1s5e s THR 41 N -1.27 1.04 0.30 8.37 -4.23 -0.81 -1.11 115.64 117.92 1s5e s THR 41 Ca 0.15 -2.03 0.11 0.00 -1.18 0.00 0.00 61.69 58.74 1s5e s THR 41 Cb -0.09 -1.85 -0.05 0.00 1.34 0.00 0.00 72.50 71.85 1s5e s THR 41 CO 0.07 -0.74 -0.10 -0.36 -0.54 0.00 0.00 174.62 172.95 1s5e s PHE 42 N -3.41 2.45 0.36 3.99 0.40 -0.44 -0.45 117.98 120.88 1s5e s PHE 42 Ca 0.16 -0.35 0.39 0.00 -0.60 0.00 0.00 56.93 56.54 1s5e s PHE 42 Cb 0.03 -1.18 1.88 0.00 0.51 0.00 0.00 43.02 44.27 1s5e s PHE 42 CO -0.00 0.63 2.16 1.57 0.70 0.00 0.00 175.22 180.28 1s5e h LYS 43 N 2.06 0.00 0.00 0.44 -0.00 -1.89 0.22 116.57 117.40 1s5e h LYS 43 Ca -0.42 0.00 0.00 0.00 -0.00 0.00 0.00 60.65 60.23 1s5e h LYS 43 Cb 1.25 0.00 0.00 0.00 -0.00 0.00 0.00 32.23 33.48 1s5e h LYS 43 CO 0.63 0.00 0.00 0.27 -0.00 0.00 0.00 179.45 180.35 1s5e n ASN 44 N -3.03 0.00 0.00 7.07 6.94 -1.26 -4.91 115.26 120.07 1s5e n ASN 44 Ca -0.01 -0.98 0.00 0.00 -0.02 0.00 0.00 54.58 53.57 1s5e n ASN 44 Cb 0.18 0.00 0.00 0.00 -2.36 0.00 0.00 39.78 37.60 1s5e n ASN 44 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 1s5e n GLY 45 N 0.95 0.88 3.70 4.83 0.00 0.77 -5.04 105.19 111.28 1s5e n GLY 45 Ca 0.23 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.82 1s5e n GLY 45 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1s5e n ALA 46 N -1.51 2.34 -2.84 4.61 0.00 -1.25 -4.74 120.51 117.12 1s5e n ALA 46 Ca 0.00 0.40 -0.26 0.00 0.00 0.00 0.00 53.44 53.58 1s5e n ALA 46 Cb 0.00 -2.49 -0.16 0.00 0.00 0.00 0.00 19.45 16.80 1s5e n ALA 46 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 1s5e s THR 47 N 1.33 1.49 0.04 0.00 2.01 -1.26 -1.32 115.64 117.92 1s5e s THR 47 Ca 0.77 -0.76 0.00 0.00 0.31 0.00 0.00 61.69 62.02 1s5e s THR 47 Cb -0.55 -1.27 -0.03 0.00 0.01 0.00 0.00 72.50 70.66 1s5e s THR 47 CO 0.35 0.43 -0.04 -0.36 -0.69 0.00 0.00 174.62 174.30 1s5e s PHE 48 N -0.03 0.42 0.20 4.92 0.08 -0.27 -4.01 117.98 119.30 1s5e s PHE 48 Ca -0.03 -0.71 0.10 0.00 0.12 0.00 0.00 56.93 56.42 1s5e s PHE 48 Cb -0.11 -0.29 -0.04 0.00 -0.57 0.00 0.00 43.02 42.00 1s5e s PHE 48 CO 0.02 -0.23 -0.20 1.14 -0.10 0.00 0.00 175.22 175.85 1s5e s GLN 49 N -2.34 1.45 -0.26 0.44 -2.07 -0.49 -0.63 119.66 115.75 1s5e s GLN 49 Ca -0.07 -1.54 -0.09 0.00 -1.82 0.00 0.00 55.36 51.84 1s5e s GLN 49 Cb -0.04 -1.59 -0.04 0.00 -1.09 0.00 0.00 33.01 30.25 1s5e s GLN 49 CO -0.04 0.32 0.12 0.08 -1.32 0.00 0.00 175.29 174.45 1s5e s VAL 50 N -2.08 4.71 0.60 3.63 1.01 -0.34 -0.79 120.40 127.14 1s5e s VAL 50 Ca 0.21 -0.04 -0.18 0.00 0.00 0.00 0.00 61.98 61.97 1s5e s VAL 50 Cb -0.06 -3.22 -0.03 0.00 0.00 0.00 0.00 36.38 33.07 1s5e s VAL 50 CO 0.10 0.30 1.16 -1.61 0.00 0.00 0.00 175.10 175.05 1s5e s GLU 51 N 1.67 2.98 0.22 2.72 2.02 -1.26 -2.93 118.70 124.12 1s5e s GLU 51 Ca 0.07 1.67 -0.32 0.00 0.02 0.00 0.00 54.97 56.40 1s5e s GLU 51 Cb -0.15 -1.95 -0.13 0.00 0.10 0.00 0.00 34.13 32.00 1s5e s GLU 51 CO 0.07 -1.16 1.57 0.28 0.02 0.00 0.00 175.26 176.04 1s5e n VAL 52 N -1.77 0.49 -1.69 2.63 0.31 -1.26 -4.88 118.33 112.16 1s5e n VAL 52 Ca 0.12 -0.12 -0.43 0.00 -0.01 0.00 0.00 64.34 63.90 1s5e n VAL 52 Cb 0.51 -1.72 -0.01 0.00 -0.91 0.00 0.00 33.84 31.70 1s5e n VAL 52 CO 0.00 0.00 0.00 -2.65 -1.32 0.00 0.00 176.83 172.86 1s5e n PRO 53 N 2.87 2.14 -1.43 5.55 -0.02 -1.26 -4.96 135.00 137.89 1s5e n PRO 53 Ca 0.13 0.75 -0.00 0.00 -2.02 0.00 0.00 63.50 62.36 1s5e n PRO 53 Cb 0.33 -2.38 -0.00 0.00 -0.02 0.00 0.00 33.50 31.43 1s5e n PRO 53 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1s5e n GLY 54 N 1.39 2.64 0.29 -1.23 0.00 -1.26 -5.02 105.19 101.99 1s5e n GLY 54 Ca 0.08 -1.24 0.19 0.00 0.00 0.00 0.00 46.02 45.05 1s5e n GLY 54 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1s5e h SER 55 N 0.07 0.00 0.93 1.61 4.64 -2.03 -1.38 113.55 117.39 1s5e h SER 55 Ca -0.01 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 1s5e h SER 55 Cb 0.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 1s5e h SER 55 CO 0.01 0.00 0.00 0.00 -0.87 0.00 0.00 176.83 175.97 1s5e n GLN 56 N -3.04 0.11 -3.83 4.77 0.00 -1.26 -4.81 117.38 109.32 1s5e n GLN 56 Ca -0.01 0.21 -0.37 0.00 0.00 0.00 0.00 57.00 56.84 1s5e n GLN 56 Cb 0.21 -1.66 -0.06 0.00 0.00 0.00 0.00 30.24 28.73 1s5e n GLN 56 CO 0.00 0.00 0.00 -1.01 0.00 0.00 0.00 177.06 176.05 1s5e s HIS 57 N -3.10 3.56 0.53 2.61 3.76 -0.52 -5.09 115.29 117.04 1s5e s HIS 57 Ca 0.09 0.51 -0.05 0.00 -0.15 0.00 0.00 55.06 55.45 1s5e s HIS 57 Cb 0.13 -2.00 -0.02 0.00 1.11 0.00 0.00 32.58 31.80 1s5e s HIS 57 CO 0.45 0.64 0.83 0.96 -0.85 0.00 0.00 174.74 176.77 1s5e s ILE 58 N -0.72 4.39 0.30 0.60 -4.36 -1.26 -4.88 121.20 115.26 1s5e s ILE 58 Ca 0.14 0.12 0.05 0.00 -0.26 0.00 0.00 60.65 60.70 1s5e s ILE 58 Cb -0.12 -3.69 0.30 0.00 1.25 0.00 0.00 42.46 40.20 1s5e s ILE 58 CO 0.03 -0.69 1.81 0.44 0.24 0.00 0.00 174.94 176.76 1s5e h ASP 59 N 0.06 0.82 0.44 4.36 3.32 -1.98 0.93 116.42 124.37 1s5e h ASP 59 Ca -0.46 0.07 -0.01 0.00 0.02 0.00 0.00 57.03 56.66 1s5e h ASP 59 Cb 1.23 -0.08 -0.00 0.00 0.22 0.00 0.00 39.33 40.69 1s5e h ASP 59 CO 0.61 0.35 -0.03 0.77 -1.72 0.00 0.00 179.24 179.23 1s5e h SER 60 N 0.83 0.00 1.80 6.45 4.64 -2.05 -2.26 113.55 122.96 1s5e h SER 60 Ca 0.54 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.86 1s5e h SER 60 Cb 0.75 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.84 1s5e h SER 60 CO -0.32 0.03 -0.04 1.56 -0.87 0.00 0.00 176.83 177.19 1s5e h GLN 61 N 0.00 0.00 0.10 4.77 4.20 -1.18 -3.37 115.11 119.63 1s5e h GLN 61 Ca -0.00 0.00 0.01 0.00 0.06 0.00 0.00 58.65 58.72 1s5e h GLN 61 Cb 0.25 0.00 -0.02 0.00 0.30 0.00 0.00 27.48 28.02 1s5e h GLN 61 CO 0.00 0.00 -0.13 0.87 -0.67 0.00 0.00 178.83 178.90 1s5e h LYS 62 N 0.00 -0.27 -0.39 1.46 1.79 -1.43 0.61 116.57 118.34 1s5e h LYS 62 Ca 0.00 0.02 -0.04 0.00 -2.18 0.00 0.00 60.65 58.45 1s5e h LYS 62 Cb 0.92 0.06 -0.02 0.00 -1.58 0.00 0.00 32.23 31.61 1s5e h LYS 62 CO 0.00 -0.18 0.09 0.87 -1.08 0.00 0.00 179.45 179.15 1s5e h LYS 63 N -0.28 0.57 -0.11 3.15 6.56 -1.76 -2.82 116.57 121.87 1s5e h LYS 63 Ca 0.01 -0.10 -0.16 0.00 -1.06 0.00 0.00 60.65 59.35 1s5e h LYS 63 Cb 0.28 -0.10 -0.01 0.00 -0.57 0.00 0.00 32.23 31.84 1s5e h LYS 63 CO -0.06 0.53 -0.60 0.00 -2.06 0.00 0.00 179.45 177.26 1s5e h ALA 64 N 1.54 0.76 -0.53 3.86 0.00 -1.56 -1.19 119.26 122.15 1s5e h ALA 64 Ca 0.13 -0.54 0.02 0.00 0.00 0.00 0.00 54.91 54.52 1s5e h ALA 64 Cb 0.22 -0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.90 1s5e h ALA 64 CO -0.00 0.72 0.33 0.82 0.00 0.00 0.00 179.25 181.11 1s5e h ILE 65 N 0.28 1.08 -0.58 0.00 2.04 -0.66 0.02 117.51 119.70 1s5e h ILE 65 Ca -0.00 -0.23 -0.07 0.00 1.00 0.00 0.00 64.86 65.56 1s5e h ILE 65 Cb 1.13 0.36 -0.02 0.00 -0.74 0.00 0.00 36.82 37.55 1s5e h ILE 65 CO 0.10 0.12 0.09 -0.33 0.00 0.00 0.00 178.15 178.13 1s5e h GLU 66 N 0.66 0.93 -0.56 2.37 4.39 -1.30 -2.38 114.58 118.69 1s5e h GLU 66 Ca 0.21 -0.23 -0.05 0.00 0.34 0.00 0.00 59.36 59.63 1s5e h GLU 66 Cb -0.01 -0.12 -0.02 0.00 -0.10 0.00 0.00 28.75 28.50 1s5e h GLU 66 CO -0.08 0.87 0.16 -0.09 -1.16 0.00 0.00 179.01 178.71 1s5e h ARG 67 N 0.88 0.87 -0.67 2.33 2.43 -0.67 -2.09 114.38 117.46 1s5e h ARG 67 Ca 0.18 -0.19 -0.03 0.00 -0.81 0.00 0.00 59.98 59.12 1s5e h ARG 67 Cb 0.39 -0.12 -0.03 0.00 -0.42 0.00 0.00 29.97 29.79 1s5e h ARG 67 CO 0.01 0.80 0.29 1.98 -1.51 0.00 0.00 179.97 181.54 1s5e h MET 68 N 0.78 0.96 -0.42 0.20 4.05 -0.77 0.88 114.93 120.61 1s5e h MET 68 Ca 0.18 -0.14 -0.10 0.00 -0.28 0.00 0.00 59.70 59.35 1s5e h MET 68 Cb 0.30 -0.17 -0.02 0.00 -0.80 0.00 0.00 31.60 30.91 1s5e h MET 68 CO -0.00 0.76 -0.16 0.87 0.23 0.00 0.00 176.91 178.62 1s5e h LYS 69 N 0.95 0.78 0.03 0.39 1.57 -1.17 -1.03 116.57 118.09 1s5e h LYS 69 Ca 0.23 -0.28 0.01 0.00 -1.87 0.00 0.00 60.65 58.74 1s5e h LYS 69 Cb 0.14 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.38 1s5e h LYS 69 CO -0.03 0.89 -0.11 -0.44 -0.57 0.00 0.00 179.45 179.20 1s5e h ASP 70 N 0.70 -0.31 -0.33 0.86 3.32 -0.68 -2.45 116.42 117.52 1s5e h ASP 70 Ca 0.11 0.04 0.06 0.00 0.02 0.00 0.00 57.03 57.26 1s5e h ASP 70 Cb 0.65 0.13 -0.05 0.00 0.22 0.00 0.00 39.33 40.27 1s5e h ASP 70 CO 0.05 -0.16 -0.02 0.74 -1.72 0.00 0.00 179.24 178.13 1s5e h THR 71 N -0.21 0.74 -0.47 0.35 2.02 -0.56 -2.51 112.91 112.27 1s5e h THR 71 Ca 0.03 -0.03 -0.09 0.00 0.77 0.00 0.00 66.41 67.10 1s5e h THR 71 Cb 0.24 0.66 -0.02 0.00 -1.74 0.00 0.00 68.15 67.29 1s5e h THR 71 CO -0.09 0.01 -0.07 -0.07 0.37 0.00 0.00 175.52 175.68 1s5e h LEU 72 N 0.07 0.81 -0.10 2.58 3.38 -1.19 0.54 115.31 121.41 1s5e h LEU 72 Ca 0.16 -0.23 -0.01 0.00 0.09 0.00 0.00 57.88 57.89 1s5e h LEU 72 Cb 0.22 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 40.75 1s5e h LEU 72 CO -0.28 0.92 0.04 -0.09 0.09 0.00 0.00 178.44 179.11 1s5e h ARG 73 N 0.76 0.15 -0.13 1.13 2.43 -1.19 -0.21 114.38 117.31 1s5e h ARG 73 Ca 0.13 -0.03 -0.14 0.00 -0.81 0.00 0.00 59.98 59.14 1s5e h ARG 73 Cb 0.55 -0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.07 1s5e h ARG 73 CO 0.03 0.27 -0.51 0.97 -1.51 0.00 0.00 179.97 179.23 1s5e h ILE 74 N -0.01 1.34 -0.67 1.20 6.09 -1.41 -1.14 117.51 122.92 1s5e h ILE 74 Ca 0.03 -1.75 -0.00 0.00 -1.37 0.00 0.00 64.86 61.78 1s5e h ILE 74 Cb 0.18 1.79 -0.03 0.00 0.47 0.00 0.00 36.82 39.22 1s5e h ILE 74 CO -0.00 0.53 0.41 0.00 -3.07 0.00 0.00 178.15 176.02 1s5e h ALA 75 N 1.18 0.85 0.25 0.18 0.00 -0.77 -0.46 119.26 120.49 1s5e h ALA 75 Ca 0.01 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.85 1s5e h ALA 75 Cb 0.99 -0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.50 1s5e h ALA 75 CO 0.09 0.31 -0.20 -0.92 0.00 0.00 0.00 179.25 178.52 1s5e h TYR 76 N 0.90 -0.54 -0.20 0.00 3.20 -0.69 -1.67 116.97 117.98 1s5e h TYR 76 Ca 0.24 -0.00 -0.05 0.00 3.14 0.00 0.00 58.73 62.06 1s5e h TYR 76 Cb -0.05 0.20 -0.01 0.00 1.54 0.00 0.00 36.73 38.41 1s5e h TYR 76 CO -0.02 -0.31 -0.11 -0.07 -1.64 0.00 0.00 178.16 176.01 1s5e h LEU 77 N -0.47 0.29 -0.98 2.82 3.38 -1.01 -2.32 115.31 117.02 1s5e h LEU 77 Ca -0.01 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.90 1s5e h LEU 77 Cb 0.42 -0.08 0.00 0.00 0.09 0.00 0.00 40.66 41.09 1s5e h LEU 77 CO -0.02 0.44 0.00 0.35 0.09 0.00 0.00 178.44 179.30 1s5e n THR 78 N -4.27 0.04 -3.24 0.22 -2.24 -0.20 -4.95 114.28 99.64 1s5e n THR 78 Ca -0.00 -0.27 -0.23 0.00 -2.27 0.00 0.00 64.05 61.28 1s5e n THR 78 Cb 0.27 0.46 0.03 0.00 -2.10 0.00 0.00 70.33 68.99 1s5e n THR 78 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1s5e n GLU 79 N 0.19 -4.82 -2.28 -0.78 1.02 -0.72 -4.93 120.64 108.33 1s5e n GLU 79 Ca 0.18 0.75 -0.41 0.00 -0.02 0.00 0.00 57.16 57.67 1s5e n GLU 79 Cb 0.35 -5.60 -0.03 0.00 -0.02 0.00 0.00 31.44 26.14 1s5e n GLU 79 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1s5e s ALA 80 N -3.13 3.48 0.01 0.62 0.00 -0.71 -4.78 121.76 117.25 1s5e s ALA 80 Ca 0.39 1.07 -0.30 0.00 0.00 0.00 0.00 51.96 53.11 1s5e s ALA 80 Cb -0.18 -3.44 -0.05 0.00 0.00 0.00 0.00 23.12 19.45 1s5e s ALA 80 CO 0.48 -0.45 1.25 0.21 0.00 0.00 0.00 175.76 177.25 1s5e s LYS 81 N -0.79 4.37 -0.18 0.00 2.20 -1.26 -4.32 119.74 119.76 1s5e s LYS 81 Ca 0.52 1.79 -0.20 0.00 -0.36 0.00 0.00 55.97 57.72 1s5e s LYS 81 Cb -0.36 -3.46 -0.03 0.00 -1.51 0.00 0.00 37.83 32.48 1s5e s LYS 81 CO 0.42 -0.40 0.57 0.08 -0.36 0.00 0.00 175.35 175.67 1s5e s VAL 82 N 1.73 5.07 -0.02 4.02 1.01 0.24 -3.40 120.40 129.05 1s5e s VAL 82 Ca 0.59 1.09 -0.01 0.00 0.00 0.00 0.00 61.98 63.65 1s5e s VAL 82 Cb -0.29 -3.90 -0.00 0.00 0.00 0.00 0.00 36.38 32.19 1s5e s VAL 82 CO 0.26 0.17 0.11 -0.08 0.00 0.00 0.00 175.10 175.56 1s5e h GLU 83 N 7.33 -0.03 -4.64 2.72 4.81 -1.10 0.26 114.58 123.93 1s5e h GLU 83 Ca -0.34 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.63 1s5e h GLU 83 Cb 1.16 0.01 -0.19 0.00 0.63 0.00 0.00 28.75 30.35 1s5e h GLU 83 CO 0.76 -0.02 -0.72 0.15 -0.73 0.00 0.00 179.01 178.44 1s5e s LYS 84 N -1.37 0.65 -0.03 1.92 1.02 -1.11 -0.94 119.74 119.88 1s5e s LYS 84 Ca -0.00 -0.97 0.08 0.00 0.02 0.00 0.00 55.97 55.09 1s5e s LYS 84 Cb 0.00 -0.30 -0.02 0.00 -0.52 0.00 0.00 37.83 37.00 1s5e s LYS 84 CO 0.01 0.04 -0.26 -0.51 -0.92 0.00 0.00 175.35 173.71 1s5e s LEU 85 N -2.09 2.05 -0.20 3.17 1.43 -0.09 -1.14 118.68 121.81 1s5e s LEU 85 Ca -0.02 -0.48 -0.08 0.00 -1.03 0.00 0.00 54.13 52.52 1s5e s LEU 85 Cb -0.05 -1.35 -0.04 0.00 0.03 0.00 0.00 46.19 44.78 1s5e s LEU 85 CO -0.01 0.30 0.08 0.00 0.23 0.00 0.00 176.35 176.95 1s5e s VAL 87 N 0.57 0.55 -0.12 0.00 -7.23 -0.50 -0.13 120.40 113.53 1s5e s VAL 87 Ca 0.04 -1.24 -0.26 0.00 -1.81 0.00 0.00 61.98 58.72 1s5e s VAL 87 Cb -0.13 -0.80 -0.02 0.00 0.56 0.00 0.00 36.38 35.99 1s5e s VAL 87 CO 0.01 -0.48 0.84 0.26 -0.31 0.00 0.00 175.10 175.42 1s5e s TRP 88 N -1.82 3.49 -1.05 2.82 0.51 0.48 -1.21 118.94 122.16 1s5e s TRP 88 Ca -0.06 1.34 0.17 0.00 -2.12 0.00 0.00 56.10 55.43 1s5e s TRP 88 Cb -0.07 -3.00 0.56 0.00 -0.81 0.00 0.00 33.47 30.15 1s5e s TRP 88 CO -0.01 -0.15 1.48 0.27 -0.51 0.00 0.00 176.95 178.04 1s5e n ASN 89 N 4.76 3.99 -1.20 2.95 0.23 -0.97 -1.66 115.26 123.36 1s5e n ASN 89 Ca 0.04 -2.34 0.04 0.00 -0.53 0.00 0.00 54.58 51.79 1s5e n ASN 89 Cb 0.50 -0.46 0.21 0.00 -2.08 0.00 0.00 39.78 37.95 1s5e n ASN 89 CO 0.00 0.00 0.00 -0.46 -0.93 0.00 0.00 177.26 175.87 1s5e n ASN 90 N 0.78 3.41 -4.15 0.53 6.94 -1.26 -4.86 115.26 116.65 1s5e n ASN 90 Ca 0.21 -2.46 -0.13 0.00 -0.02 0.00 0.00 54.58 52.19 1s5e n ASN 90 Cb 0.72 -0.57 -0.11 0.00 -2.36 0.00 0.00 39.78 37.46 1s5e n ASN 90 CO 0.00 0.00 0.00 -0.54 -1.03 0.00 0.00 177.26 175.69 1s5e s LYS 91 N -1.90 0.78 -0.06 -3.83 -0.14 -1.26 -5.11 119.74 108.22 1s5e s LYS 91 Ca 0.29 -1.14 -0.02 0.00 -1.36 0.00 0.00 55.97 53.74 1s5e s LYS 91 Cb 0.21 -0.36 0.03 0.00 -1.68 0.00 0.00 37.83 36.04 1s5e s LYS 91 CO 0.09 0.04 0.03 0.99 -0.76 0.00 0.00 175.35 175.73 1s5e s THR 92 N -2.67 0.16 0.95 2.17 2.01 -1.26 -3.23 115.64 113.77 1s5e s THR 92 Ca 0.05 0.25 -0.11 0.00 0.31 0.00 0.00 61.69 62.20 1s5e s THR 92 Cb -0.01 -0.36 0.17 0.00 0.01 0.00 0.00 72.50 72.31 1s5e s THR 92 CO -0.02 0.22 1.12 -2.84 -0.69 0.00 0.00 174.62 172.42 1s5e s PRO 93 N 2.02 0.73 0.32 4.92 0.02 -1.26 -5.06 135.00 136.68 1s5e s PRO 93 Ca 0.04 1.41 -0.28 0.00 0.02 0.00 0.00 61.00 62.19 1s5e s PRO 93 Cb -0.12 -1.70 -0.13 0.00 0.02 0.00 0.00 34.50 32.56 1s5e s PRO 93 CO -0.04 -2.78 1.19 0.72 -0.33 0.00 0.00 177.00 175.76 1s5e n HIS 94 N -4.33 1.91 -3.64 6.54 8.25 -1.20 -4.51 115.22 118.24 1s5e n HIS 94 Ca 0.10 0.60 -0.37 0.00 -0.26 0.00 0.00 57.72 57.79 1s5e n HIS 94 Cb 0.52 -2.36 -0.11 0.00 1.12 0.00 0.00 29.99 29.17 1s5e n HIS 94 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1s5e s ALA 95 N -1.02 3.50 0.10 -1.41 0.00 -0.67 -1.40 121.76 120.85 1s5e s ALA 95 Ca 0.57 -1.03 -0.31 0.00 0.00 0.00 0.00 51.96 51.19 1s5e s ALA 95 Cb -0.62 -2.37 -0.09 0.00 0.00 0.00 0.00 23.12 20.04 1s5e s ALA 95 CO 0.61 -0.43 1.58 0.42 0.00 0.00 0.00 175.76 177.94 1s5e s ILE 96 N 1.51 2.99 -0.13 0.00 1.01 0.03 -0.39 121.20 126.23 1s5e s ILE 96 Ca 0.07 0.57 0.11 0.00 0.00 0.00 0.00 60.65 61.39 1s5e s ILE 96 Cb -0.15 -3.36 -0.16 0.00 0.01 0.00 0.00 42.46 38.80 1s5e s ILE 96 CO 0.08 0.02 0.03 0.00 0.00 0.00 0.00 174.94 175.06 1s5e n ALA 97 N 4.93 1.67 -3.46 9.38 0.00 0.81 -4.84 120.51 129.01 1s5e n ALA 97 Ca 0.15 -0.85 -0.11 0.00 0.00 0.00 0.00 53.44 52.63 1s5e n ALA 97 Cb 0.40 -0.01 -0.02 0.00 0.00 0.00 0.00 19.45 19.82 1s5e n ALA 97 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1s5e s ALA 98 N -2.32 -1.68 0.00 0.00 0.00 -0.77 -4.97 121.76 112.03 1s5e s ALA 98 Ca -0.08 0.68 0.02 0.00 0.00 0.00 0.00 51.96 52.58 1s5e s ALA 98 Cb 0.04 0.71 -0.01 0.00 0.00 0.00 0.00 23.12 23.86 1s5e s ALA 98 CO 0.52 -0.74 -0.08 -1.50 0.00 0.00 0.00 175.76 173.96 1s5e s ILE 99 N -3.51 0.60 -0.06 0.00 2.07 -1.26 -0.75 121.20 118.30 1s5e s ILE 99 Ca 0.03 -0.44 0.06 0.00 -1.41 0.00 0.00 60.65 58.88 1s5e s ILE 99 Cb -0.01 -0.53 -0.01 0.00 0.13 0.00 0.00 42.46 42.04 1s5e s ILE 99 CO -0.11 0.09 -0.23 -0.94 -1.91 0.00 0.00 174.94 171.83 1s5e s SER 100 N -0.39 2.87 -0.07 4.50 1.04 -0.30 -5.01 113.70 116.34 1s5e s SER 100 Ca 0.01 -0.48 0.05 0.00 0.48 0.00 0.00 55.95 56.02 1s5e s SER 100 Cb -0.04 -0.80 -0.01 0.00 0.10 0.00 0.00 66.02 65.27 1s5e s SER 100 CO -0.00 0.22 -0.24 -0.04 0.98 0.00 0.00 173.24 174.16 1s5e s MET 101 N -0.11 2.66 -0.11 4.02 -1.94 -1.26 -0.64 119.30 121.93 1s5e s MET 101 Ca -0.04 -0.88 -0.30 0.00 -1.71 0.00 0.00 55.69 52.76 1s5e s MET 101 Cb -0.13 -2.17 0.11 0.00 2.01 0.00 0.00 34.83 34.64 1s5e s MET 101 CO 0.03 0.31 0.88 0.00 -0.01 0.00 0.00 175.02 176.23 1s5e s ALA 102 N 0.01 -1.86 -2.44 3.03 0.00 -1.22 -4.88 121.76 114.40 1s5e s ALA 102 Ca -0.08 1.44 0.29 0.00 0.00 0.00 0.00 51.96 53.60 1s5e s ALA 102 Cb -0.15 -0.37 1.16 0.00 0.00 0.00 0.00 23.12 23.76 1s5e s ALA 102 CO 0.05 -0.36 1.81 0.09 0.00 0.00 0.00 175.76 177.35